Materials Data on NbTe2(SeI3)2 by Materials Project

doi:10.17188/1281253

Title: Materials Data on NbTe2(SeI3)2 by Materials Project

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Abstract

NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-653891

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; NbTe2(SeI3)2; I-Nb-Se-Te

OSTI Identifier:: 1281253

DOI:: https://doi.org/10.17188/1281253

Citation Formats


                    The Materials Project. Materials Data on NbTe2(SeI3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1281253.

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                    The Materials Project. Materials Data on NbTe2(SeI3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281253

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                    The Materials Project. 2020.  
"Materials Data on NbTe2(SeI3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281253.  https://www.osti.gov/servlets/purl/1281253. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1281253,

  title        = {Materials Data on NbTe2(SeI3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 1-coordinate geometry to one Nb2+ and two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms.},

  doi          = {10.17188/1281253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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